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Development of Tribochemical Reaction Simulator Based on Hybrid Quantum Chemical Molecular Dynamics Method

Research Project

Project/Area Number 16106003
Research Category

Grant-in-Aid for Scientific Research (S)

Allocation TypeSingle-year Grants
Research Field Design engineering/Machine functional elements/Tribology
Research InstitutionTohoku University

Principal Investigator

MIYAMOTO Akira  東北大, 教授 (50093076)

Co-Investigator(Kenkyū-buntansha) KUBO Momoji  Tohoku University, Graduate School of Engineering, Professor (90241538)
DEL CARPIO Carlos A.  Tohoku University, Graduate School of Engineering, Associate Professor (20231053)
TAKABA Hiromitsu  Tohoku University, Graduate School of Engineering, Associate Professor (80302769)
ENDOU Akira  Tohoku University, Graduate School of Engineering, Associate Professor (90344704)
KOYAMA Michihisa  Tohoku University, Graduate School of Engineering, Assitant Professor (60372306)
坪井 秀行  東北大学, 大学院・工学研究科, 助手 (20375182)
Project Period (FY) 2004 – 2007
Project Status Completed (Fiscal Year 2008)
Budget Amount *help
¥113,620,000 (Direct Cost: ¥87,400,000、Indirect Cost: ¥26,220,000)
Fiscal Year 2008: ¥13,260,000 (Direct Cost: ¥10,200,000、Indirect Cost: ¥3,060,000)
Fiscal Year 2007: ¥13,260,000 (Direct Cost: ¥10,200,000、Indirect Cost: ¥3,060,000)
Fiscal Year 2006: ¥22,100,000 (Direct Cost: ¥17,000,000、Indirect Cost: ¥5,100,000)
Fiscal Year 2005: ¥25,480,000 (Direct Cost: ¥19,600,000、Indirect Cost: ¥5,880,000)
Fiscal Year 2004: ¥39,520,000 (Direct Cost: ¥30,400,000、Indirect Cost: ¥9,120,000)
Keywordshybrid quantum chemical molecular dynamics method / tribochemical reactions / development of simulators / additives for oils / chemical reactions / mechanical friction / accelerated quantum chemical molecular dynamics method / SCF-Tight-binding近似 / SCF-Tight-Binding近似 / トライボロジーシミュレータ
Research Abstract

Recently, the demands on the clarification of tribochemical reactions that are tribological phenomena including chemical reactions have increased in electronic level. The objectives of this study are to pioneer the development of a novel tribochemical simulator for clarification of tribochemical reactions by integrating our developed simulators, Colors, accelerated quantum chemical molecular dynamics program, and TRIBOSIM, tribology simulator based on molecular dynamics techniques for clarification of tribological phenomena in atomistic level, and to design theoretically tribological materials and processes in electronic level. From FY 2004 to FY 2005, we succeeded to develop a novel tribochemical simulator based on Colors and TRIBOSIM, hybrid quantum chemical molecular dynamics program, Hybrid-Colors as well a novel tribochemical simulator based on Hybrid-Colors code. On FY 2006, chemical reaction dynamics of molybdenum dialkyldithiocarbamate (MoDTC), which has been used as a friction modifier in automotive engine oils, on iron oxide surfaces was investigated. It was found that the alkyl groups of MoDTC were dissociated. Finally, Mo-S bonds formed by chemical reaction of MoDTC were left on the iron oxide surfaces. Regarding tribochemical reaction dynamics of trimethylphosphate (TMP) as the extreme pressure additives for automotive engine oils, was studied. As a result, it was clarified that Fe and O atoms of TMP formed new bonds only under friction condition. On FY 2007, it was revealed that a large contribution of Coulombic repulsion between S atoms located at the different atomic layers in MoS_2 decrease the friction ascribed in the sliding phenomena of boundary layers of MoS_2, which is formed at the rubbing interface by MoDTC under boundary lubrication condition. As a conclusion, it was demonstrated that our novel tribochemical simulators developed in this study were effective on the clarification of tribochemical reactions and tribological properties.

Report

(5 results)
  • 2007 Annual Research Report   Final Research Report Summary
  • 2006 Annual Research Report
  • 2005 Annual Research Report
  • 2004 Annual Research Report
  • Research Products

    (28 results)

All 2008 2007 2006 2005

All Journal Article (23 results) (of which Peer Reviewed: 4 results) Presentation (4 results) Book (1 results)

  • [Journal Article] Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS_2 tribo film2008

    • Author(s)
      Y. Morita, et. al.
    • Journal Title

      Applied Surface Science (印刷中)

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effect of Surface Termination on Super-low Friction of Diamond Film: A Theoretical Study2008

    • Author(s)
      Y. Morita, et. al.
    • Journal Title

      Japanese Journal of Applied Physics (印刷中)

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase2008

    • Author(s)
      T. Onodera, et. al.
    • Journal Title

      Tribology Online (印刷中)

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 量子分子動力学法に基づくトライボロジーシミュレータの開発とトライボケミカル反応ダイナミクスヘの応用2007

    • Author(s)
      小野寺拓, ら
    • Journal Title

      トライボロジスト 52

      Pages: 488-494

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Development of Tribology Simulator Based on Quantum Chemical Molecular Dynamics and Its Application to Tribochemical Reaction Dynamics2007

    • Author(s)
      Tasuku Ondera, et al.
    • Journal Title

      Tribologist 52

      Pages: 488-494

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Combinatorial Computational Chemistry Approach for Materials Design : Applications in deNOx Catalysis, Fischer-Tropsh Synthesis, Lanthanoid Complex, and Lithium Ion Secondary Battery2007

    • Author(s)
      M.Koyama, et al.
    • Journal Title

      Combinatorial Chemistry and High Throughput Screening (印刷中)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Novel Computational Chemistry Approaches for Studying Physico-Chemical Properties of Zeolite Materials2007

    • Author(s)
      A.Miyamoto, et al.
    • Journal Title

      Microporous and Mesoporous Materials (印刷中)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method2006

    • Author(s)
      M.Koyama, et al.
    • Journal Title

      The Journal of Physical Chemistry B 110

      Pages: 17507-17511

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Computational Chemistry for Industrial Innovation2006

    • Author(s)
      P.Selvam, et al.
    • Journal Title

      Reviews in Chemical Engineering 22

      Pages: 377-470

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Tight-binding Quantum Chemical Molecular Dynamics Study on First Proton Transfer Process of Oxygen Reduction Reaction Catalyzed by Cobalt-Porphyrin Complex2006

    • Author(s)
      K.Kasahara, et al.
    • Journal Title

      Electrochemical and Solid-State Letters 9

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Periodic Density Functional and Tight-Binding Quantum Chemical Molecular Dynamics Study of Catalytic Properties on g-A1203 Supported Pt Catalyst2006

    • Author(s)
      R.Ishimoto, et al.
    • Journal Title

      Applied Catalysis A : General 305

      Pages: 64-69

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation Process into Pre-Amorphized Silicon Substrate2006

    • Author(s)
      T.Masuda et al.
    • Journal Title

      Jpn.J.Appl.Phys. (印刷中)

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Development of Electrical Conductivity Estimation Method Based on Tight-Binding Quantum Chemical Molecular Dynamics Simulation2006

    • Author(s)
      H.Tsuboi et al.
    • Journal Title

      Jpn.J.Appl.Phys. (印刷中)

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Combinatorial Computational Chemistry Approach of Tight-Binding Quantum Chemical Molecular Dynamics Method to the Design of the Automotive Catalysts2006

    • Author(s)
      Y.Ito et al.
    • Journal Title

      Appl.Surf.Sci. 252

      Pages: 2598-2602

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Photocatalytic Oxidation Dynamics of Acetone on TiO_2 : Tight-Binding Quantum Chemical Molecular Dynamics Study2005

    • Author(s)
      C.Lv et al.
    • Journal Title

      Appl.Surf.Sci. 244

      Pages: 541-545

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Computational Chemistry Study of Solid and Aqueous Solution Interface2005

    • Author(s)
      U.Mart et al.
    • Journal Title

      Appl.Surf.Sci. 244

      Pages: 640-643

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Development of New Kinetic Monte Carlo Simulator for Hydrogen Diffusion Process in Palladium-Silver Alloys2005

    • Author(s)
      H.Kurokawa et al.
    • Journal Title

      Appl.Surf.Sci. 244

      Pages: 636-639

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Tight-Binding Quantum Chemical Molecular Dynamics Simulation of Mechano-Chemical Reactions during Chemical Mechanical Polishing Process of SiO_2 Surface by CeO_2 Particle2005

    • Author(s)
      A.Rajendran et al.
    • Journal Title

      Applied Surface Science (印刷中)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Tight-Binding Quantum Chemical Molecular Dynamics Method : A Novel Approach to the Understanding and Design of New Materials and Catalysts2005

    • Author(s)
      P.Selvam et al.
    • Journal Title

      Catalysis Today (印刷中)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Periodic Density Functional and Tight-Binding Quantum Chemical Molecular Dynamics Study of Surface Hydroxyl Groups on ZrO_2(111) Supported Pt Catalyst2005

    • Author(s)
      C.Jung et al.
    • Journal Title

      Applied Surface Science (印刷中)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Tight-Binding Quantum Chemical Molecular Dynamics Study on Depth Profile Prediction in Low Energy Boron Implantation Process2005

    • Author(s)
      H.Tsuboi et al.
    • Journal Title

      Japanese Journal of Applied Physics (印刷中)

    • NAID

      10015703926

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Chemical Reaction Dynamics of PeCB and TCDD Decomposition : A Tight-Binding Quantum Chemical Molecular Dynamics Study with First-Principles Parameterization2005

    • Author(s)
      A.Suzuki et al.
    • Journal Title

      International Journal of Quantum Chemistry (印刷中)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Tight-Binding Quantum Chemical Molecular Dynamics Simulation of Boron Diffusion in Crystalline Silicon2005

    • Author(s)
      T.Masuda et al.
    • Journal Title

      Japanese Journal of Applied Physics (印刷中)

    • Related Report
      2004 Annual Research Report
  • [Presentation] 計算化学手法によるMoS_2潤滑被膜の超低フリクション特性に与える基板表面状態の影響2007

    • Author(s)
      森田祐輔, ら
    • Organizer
      トライボロジ-会議2007秋
    • Place of Presentation
      佐賀大学本庄キャンパス
    • Year and Date
      2007-09-28
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Effect of Surface State on Super-low Friction of MoS_2 Tribofilm by Computational Method2007

    • Author(s)
      Yusuke Morita, et al.
    • Organizer
      Tribology Conference 2007 Fall
    • Place of Presentation
      Honjo Campus, Saga University, Saga, Japan.
    • Year and Date
      2007-09-28
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] ZDDP境界潤滑膜によるアブレシブ摩耗の抑制機構の理論的解析2007

    • Author(s)
      小野寺 拓, ら
    • Organizer
      トライボロジー会議 2007 春
    • Place of Presentation
      東京
    • Year and Date
      2007-05-30
    • Related Report
      2007 Annual Research Report
  • [Presentation] MoS2潤滑被膜の超低フリクション発現機構の理論解明2007

    • Author(s)
      森田祐輔, ら
    • Organizer
      トライボロジー会議 2007 春
    • Place of Presentation
      東京
    • Year and Date
      2007-05-28
    • Related Report
      2007 Annual Research Report
  • [Book] 機械工学便覧 デザイン編β4「機械要素・トライボロジー」(分担執筆:II.5.3 コンピュータシミュレーションを担当)2005

    • Author(s)
      宮本 明
    • Total Pages
      232
    • Publisher
      日本機械学会
    • Related Report
      2005 Annual Research Report

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Published: 2004-04-01   Modified: 2017-05-19  

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